2-Hydroxypropyl heptanoate

Base Information

• Chemical Name: 2-Hydroxypropyl heptanoate
• CAS No.: 7249-54-9
• Molecular Formula: C10H20 O3
• Molecular Weight: 188.267
• European Community (EC) Number: 230-658-6
• NSC Number: 57401
• UNII: 25DEK56Z7Z
• DSSTox Substance ID: DTXSID501311639
• Nikkaji Number: J106.463K
• Wikidata: Q27253948
• Mol file: 7249-54-9.mol

Synonyms:2-Hydroxypropyl heptanoate;7249-54-9;Propylene glycol heptanoate;UNII-25DEK56Z7Z;25DEK56Z7Z;EINECS 230-658-6;NSC-57401;NSC57401;CAPMUL 907P;SCHEMBL2115586;DTXSID501311639;1,2-Propylene glycol 1-heptanoate;NSC 57401;PROPYLENE GLYCOL 1-HEPTANOATE;Heptanoic acid, 2-hydroxypropyl ester;PROPYLENE GLYCOL MONOHEPTANOATE;1,2-PROPANEDIOL, 1-HEPTANOATE;PROPYLENE GLYCOL HEPTANOATE [INCI];(+/-)-2-HYDROXYPROPYL HEPTANOATE;2-HYDROXYPROPYL HEPTANOATE,(+/-)-;Q27253948

Chemical Property of 2-Hydroxypropyl heptanoate

Chemical Property:

• Vapor Pressure: 0.00041mmHg at 25°C
• Boiling Point: 281.9°C at 760 mmHg
• Flash Point: 111.2°C
• PSA: 46.53000
• Density: 0.965g/cm³
• LogP: 1.88080
• XLogP3: 2.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 8
• Exact Mass: 188.14124450
• Heavy Atom Count: 13
• Complexity: 134

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(=O)OCC(C)O

Technology Process of 2-Hydroxypropyl heptanoate

There total 3 articles about 2-Hydroxypropyl heptanoate which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield:

2-hexyl-4-methyl-1,3-dioxolane (4351-10-4) → 2-hydroxypropyl heptanoate (7249-54-9) + Heptanoic acid 2-hydroxy-1-methyl-ethyl ester

Guidance literature:

With 18-crown-6 ether; Co(II) salt; oxygen; at 130 ℃; for 15h; Yield given. Yields of byproduct given; var. reag.: liq. N₂O₄, O₃ or hydroperoxides;

Reference yield:

propylene glycol (57-55-6,63625-56-9) + oenanthic acid (111-14-8) → 2-hydroxypropyl heptanoate (7249-54-9)

Guidance literature:

With toluene-4-sulfonic acid; In chloroform; for 5h; Heating;

Reference yield:

oenanthic acid (111-14-8) + methyloxirane (75-56-9,16033-71-9) → 2-hydroxypropyl heptanoate (7249-54-9)

Guidance literature:

With hydroxide;

upstream raw materials:

oenanthic acid

methyloxirane

2-hexyl-4-methyl-1,3-dioxolane

propylene glycol

Refernces

• 1、 Lewis, J. I.,Subrahmanyam, V. V. R.. "Physical Properties of Fatty Acid Esters of 1,2-Propane Diol. Part-I: 1-Monoesters and Monoacid Diesters". . p. 1062 - 1064. Retrieved 2007/10/02.